GENERAL INFO

Title: 000276099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172815
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8F8S2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1898.34707149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9613 -113.0119 -118.8639 -0.0040 0.0000 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1898.34707149 Eh
Zero-point correction 0.066997 Eh
Thermal correction to Energy 0.083541 Eh
Thermal correction to Enthalpy 0.084485 Eh
Thermal correction to Gibbs Free Energy 0.020257 Eh
Sum of electronic and zero-point Energies -1898.280074 Eh
Sum of electronic and thermal Energies -1898.263531 Eh
Sum of electronic and thermal Enthalpies -1898.262587 Eh
Sum of electronic and thermal Free Energies -1898.326814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9613 -113.0118 -118.8639 -0.0001 0.0000 -0.0004

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